[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate

C11H5F6N3O3 — CID 145340171

IUPAC[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
SMILESO=C(NC(F)F)Oc1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C11H5F6N3O3/c12-5-3-4(7-18-8(23-20-7)11(15,16)17)1-2-6(5)22-10(21)19-9(13)14/h1-3,9H,(H,19,21)
InChIKeyWGNBEMTZGHRTDK-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.21
Rot. Bonds3

About [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate

[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate (PubChem CID 145340171) has the molecular formula C11H5F6N3O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate.

Molecular Properties

Compound Name[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
PubChem CID145340171
Molecular FormulaC11H5F6N3O3
Molecular Weight341.17 g/mol
Exact Mass341.02
IUPAC Name[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
SMILESO=C(NC(F)F)Oc1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C11H5F6N3O3/c12-5-3-4(7-18-8(23-20-7)11(15,16)17)1-2-6(5)22-10(21)19-9(13)14/h1-3,9H,(H,19,21)
InChIKeyWGNBEMTZGHRTDK-UHFFFAOYSA-N
XLogP3.21
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340161
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584
N-[difluoro-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 140911406
N-[1-(ethoxyamino)propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668507
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
[3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 146461461
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
CID 137366797
4-(2,4-difluorophenoxy)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butanamide
CID 166184406
N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230843

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
The IUPAC name of [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate (CID 145340171) is [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate.
What is the SMILES notation for [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
The canonical SMILES for [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate is O=C(NC(F)F)Oc1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
The InChIKey is WGNBEMTZGHRTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O3/c12-5-3-4(7-18-8(23-20-7)11(15,16)17)1-2-6(5)22-10(21)19-9(13)14/h1-3,9H,(H,19,21).
What are the key properties of [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate?
[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate has a molecular weight of 341.17 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate is sourced from PubChem (CID 145340171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).